5-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]-2-[3-(methylsulfanylamino)-2-oxopropoxy]benzonitrile

C23H27ClN2O3S — CID 153368156

IUPAC5-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]-2-[3-(methylsulfanylamino)-2-oxopropoxy]benzonitrile
SMILESCSNCC(=O)COc1ccc(C(C)(C)c2ccc(OCCCCl)cc2)cc1C#N
InChIInChI=1S/C23H27ClN2O3S/c1-23(2,18-5-8-21(9-6-18)28-12-4-11-24)19-7-10-22(17(13-19)14-25)29-16-20(27)15-26-30-3/h5-10,13,26H,4,11-12,15-16H2,1-3H3
InChIKeyUJBOWMWAXMIRQW-UHFFFAOYSA-N
MW447.00 g/mol
LogP4.71
Rot. Bonds12

About 5-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]-2-[3-(methylsulfanylamino)-2-oxopropoxy]benzonitrile

5-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]-2-[3-(methylsulfanylamino)-2-oxopropoxy]benzonitrile (PubChem CID 153368156) has the molecular formula C23H27ClN2O3S and a molecular weight of 447.00 g/mol. Its IUPAC name is 5-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]-2-[3-(methylsulfanylamino)-2-oxopropoxy]benzonitrile.

Molecular Properties

Compound Name5-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]-2-[3-(methylsulfanylamino)-2-oxopropoxy]benzonitrile
PubChem CID153368156
Molecular FormulaC23H27ClN2O3S
Molecular Weight447.00 g/mol
Exact Mass446.14
IUPAC Name5-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]-2-[3-(methylsulfanylamino)-2-oxopropoxy]benzonitrile
SMILESCSNCC(=O)COc1ccc(C(C)(C)c2ccc(OCCCCl)cc2)cc1C#N
InChIInChI=1S/C23H27ClN2O3S/c1-23(2,18-5-8-21(9-6-18)28-12-4-11-24)19-7-10-22(17(13-19)14-25)29-16-20(27)15-26-30-3/h5-10,13,26H,4,11-12,15-16H2,1-3H3
InChIKeyUJBOWMWAXMIRQW-UHFFFAOYSA-N
XLogP4.71
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.00
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-[4-[2-[4-(3-chloropropoxy)-3-cyanophenyl]propan-2-yl]phenoxy]-2-oxopropyl]methanesulfonamide
CID 150660340
1-[4-[2-[3,5-dichloro-4-(3-chloropropylamino)phenyl]propan-2-yl]phenoxy]-3-(methylsulfanylamino)propan-2-one
CID 153368175
[5-[[4-[2-[4-(2-chloroethoxy)-3-cyanophenyl]propan-2-yl]-2-cyanophenoxy]methyl]-1,3-oxazol-4-yl]methanesulfinic acid
CID 155025611
1-amino-3-[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]propan-2-one
CID 161088782
2-[2-[4-(2-phenylpropan-2-yl)phenoxy]ethoxy]benzonitrile
CID 20994468
N-[3-[4-[2-[2-[3-[3-chloro-4-(3-chloropropoxy)phenyl]-3-[4-[3-(methanesulfonamido)-2-oxopropoxy]phenyl]butoxy]-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-2-oxopropyl]methanesulfonamide
CID 153368298
1-(3-chloropropoxy)-4-[2-[4-(3-fluoropropoxy)phenyl]propan-2-yl]benzene
CID 121289647
1-[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-4-methylpentan-2-one
CID 158661519
1-(3-chloropropoxy)-4-[2-[4-(3-nitrosopropoxy)phenyl]propan-2-yl]benzene
CID 145063149
(2S)-3-[4-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-1,1,1-trifluoropropan-2-ol
CID 121289636
5-methoxy-2-(2-oxopropoxy)benzonitrile
CID 2917169
(Z)-1-[amino-[3-[4-[2-[4-(3-chloropropoxy)-3-methylphenyl]propan-2-yl]phenoxy]propyl]amino]prop-1-en-2-amine;ethane
CID 145119454

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]-2-[3-(methylsulfanylamino)-2-oxopropoxy]benzonitrile?
The IUPAC name of 5-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]-2-[3-(methylsulfanylamino)-2-oxopropoxy]benzonitrile (CID 153368156) is 5-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]-2-[3-(methylsulfanylamino)-2-oxopropoxy]benzonitrile.
What is the SMILES notation for 5-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]-2-[3-(methylsulfanylamino)-2-oxopropoxy]benzonitrile?
The canonical SMILES for 5-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]-2-[3-(methylsulfanylamino)-2-oxopropoxy]benzonitrile is CSNCC(=O)COc1ccc(C(C)(C)c2ccc(OCCCCl)cc2)cc1C#N.
What is the InChIKey of 5-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]-2-[3-(methylsulfanylamino)-2-oxopropoxy]benzonitrile?
The InChIKey is UJBOWMWAXMIRQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN2O3S/c1-23(2,18-5-8-21(9-6-18)28-12-4-11-24)19-7-10-22(17(13-19)14-25)29-16-20(27)15-26-30-3/h5-10,13,26H,4,11-12,15-16H2,1-3H3.
What are the key properties of 5-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]-2-[3-(methylsulfanylamino)-2-oxopropoxy]benzonitrile?
5-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]-2-[3-(methylsulfanylamino)-2-oxopropoxy]benzonitrile has a molecular weight of 447.00 g/mol, XLogP of 4.71, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]-2-[3-(methylsulfanylamino)-2-oxopropoxy]benzonitrile is sourced from PubChem (CID 153368156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).